CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194601_m1_p0 (2537220)

Formula C₂₉H₄₇N₃O₄

MW 501.71

InChIKey WEFWQODDYPJISA-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.35

logP 6.631

PSA 113.68

MR 145.073

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.99688

PM7_Total_Energy_ev -5938.27354

PM7_Electronic_Energy_ev -65887.23042

PM7_Dipole_Debye 4.82018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 468.93

PM7_COSMO_Volue_cubic_ang 682.41

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.1201292394084286

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(8-aminooctylamino)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)OC(=O)NCCCNCCCCCCCCN

Canonical_SMILES NCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O

InChI 1/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/f/h32-33H

InChI_3D 1S/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/t25-,28-,29+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,11,25,1,9,2,10,12,13,26,27,29,28,3,4,6,5,14,7,8,15,16,30,32,31,33,35,34,36/E:(33,34)/F:17,18,19,20,21,22,23,24,11,25,1,9,2,10,12,13,26,27,29,28,3,4,6,5,14,7,8,15,16,30,32,31,35,33,34,36/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;;s23;s24;s25;s25;s26;s8s28;s27s29;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-8.0414,-6.8801,0;-7.5357,-6.0174,0;-8.5471,-7.7428,0;-7.0301,-5.1546,0;-9.0527,-8.6056,0;-6.5244,-4.2919,0;-3.5132,-2.5795,0;-9.5584,-9.4683,0;-6.0188,-3.4292,0;-2.5132,-2.5861,0;-4.5131,-2.573,0;-10.064,-10.331,0;-1.5132,-2.5926,0;-5.5131,-2.5664,0;6.3603,2.4323,0;-1.5019,-.8606,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-8.4728,-6.6273,0;-7.61,-7.1329,0;-7.1044,-6.2702,0;-7.9671,-5.7645,0;-8.9784,-7.49,0;-8.1157,-7.9957,0;-6.5987,-5.4075,0;-7.4615,-4.9018,0;-9.4841,-8.3527,0;-8.6214,-8.8584,0;-6.0931,-4.5447,0;-6.9558,-4.0391,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;-9.9898,-9.2155,0;-9.127,-9.7211,0;-5.5874,-3.682,0;-6.4501,-3.1763,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;-4.5099,-2.073,0;-4.5164,-3.073,0;-10.564,-10.3278,0;-9.8169,-10.7657,0;-1.266,-3.0273,0;-5.7603,-2.1318,0;7.419,.9732,0;

Duplicates CHEMBL5194601_m1_p0;CHEMBL5222429_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p0.sdf

Formula	C₂₉H₄₇N₃O₄
MW	501.71
InChIKey	WEFWQODDYPJISA-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.35
logP	6.631
PSA	113.68
MR	145.073
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.99688
PM7_Total_Energy_ev	-5938.27354
PM7_Electronic_Energy_ev	-65887.23042
PM7_Dipole_Debye	4.82018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	468.93
PM7_COSMO_Volue_cubic_ang	682.41
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.1201292394084286
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(8-aminooctylamino)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)OC(=O)NCCCNCCCCCCCCN
Canonical_SMILES	NCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
InChI	1/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/f/h32-33H
InChI_3D	1S/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/t25-,28-,29+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,11,25,1,9,2,10,12,13,26,27,29,28,3,4,6,5,14,7,8,15,16,30,32,31,33,35,34,36/E:(33,34)/F:17,18,19,20,21,22,23,24,11,25,1,9,2,10,12,13,26,27,29,28,3,4,6,5,14,7,8,15,16,30,32,31,35,33,34,36/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;;s23;s24;s25;s25;s26;s8s28;s27s29;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-8.0414,-6.8801,0;-7.5357,-6.0174,0;-8.5471,-7.7428,0;-7.0301,-5.1546,0;-9.0527,-8.6056,0;-6.5244,-4.2919,0;-3.5132,-2.5795,0;-9.5584,-9.4683,0;-6.0188,-3.4292,0;-2.5132,-2.5861,0;-4.5131,-2.573,0;-10.064,-10.331,0;-1.5132,-2.5926,0;-5.5131,-2.5664,0;6.3603,2.4323,0;-1.5019,-.8606,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-8.4728,-6.6273,0;-7.61,-7.1329,0;-7.1044,-6.2702,0;-7.9671,-5.7645,0;-8.9784,-7.49,0;-8.1157,-7.9957,0;-6.5987,-5.4075,0;-7.4615,-4.9018,0;-9.4841,-8.3527,0;-8.6214,-8.8584,0;-6.0931,-4.5447,0;-6.9558,-4.0391,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;-9.9898,-9.2155,0;-9.127,-9.7211,0;-5.5874,-3.682,0;-6.4501,-3.1763,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;-4.5099,-2.073,0;-4.5164,-3.073,0;-10.564,-10.3278,0;-9.8169,-10.7657,0;-1.266,-3.0273,0;-5.7603,-2.1318,0;7.419,.9732,0;
Duplicates	CHEMBL5194601_m1_p0;CHEMBL5222429_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p0.sdf